BMRB Entry 19921
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19921
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Title: hIFABP-oleate complex
Deposition date: 2014-04-17 Original release date: 2015-04-20
Authors: Patil, Rahul; Mohanty, Biswaranjan; Headey, Stephen; Porter, Christopher; Scanlon, Martin
Citation: Patil, Rahul; Mohanty, Biswaranjan; Headey, Stephen; Porter, Christopher; Scanlon, Martin. "Structure of oleate bound human intestinal fatty acid binding protein" Not known ., .-..
Assembly members:
hIFABP, polymer, 142 residues, 16383.575 Da.
OLEIC ACID, non-polymer, 282.461 Da.
Natural source: Common Name: E. coli Taxonomy ID: 469008 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
hIFABP: AHHHHHHVGTQAFDSTWKVD
RSENYDKFMEKMGVNIVKRK
LAAHDNLKLTITQEGNKFTV
KESSAFRNIEVVFELGVTFN
YNLADGTELRGTWSLEGNKL
IGKFKRTDNGNELNTVREII
GDELVQTYVYEGVEAKRIFK
KD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 454 |
| 15N chemical shifts | 158 |
| 1H chemical shifts | 938 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | hIFABP | 1 |
| 2 | OLEIC ACID | 2 |
Entities:
Entity 1, hIFABP 142 residues - 16383.575 Da.
| 1 | ALA | HIS | HIS | HIS | HIS | HIS | HIS | VAL | GLY | THR | ||||
| 2 | GLN | ALA | PHE | ASP | SER | THR | TRP | LYS | VAL | ASP | ||||
| 3 | ARG | SER | GLU | ASN | TYR | ASP | LYS | PHE | MET | GLU | ||||
| 4 | LYS | MET | GLY | VAL | ASN | ILE | VAL | LYS | ARG | LYS | ||||
| 5 | LEU | ALA | ALA | HIS | ASP | ASN | LEU | LYS | LEU | THR | ||||
| 6 | ILE | THR | GLN | GLU | GLY | ASN | LYS | PHE | THR | VAL | ||||
| 7 | LYS | GLU | SER | SER | ALA | PHE | ARG | ASN | ILE | GLU | ||||
| 8 | VAL | VAL | PHE | GLU | LEU | GLY | VAL | THR | PHE | ASN | ||||
| 9 | TYR | ASN | LEU | ALA | ASP | GLY | THR | GLU | LEU | ARG | ||||
| 10 | GLY | THR | TRP | SER | LEU | GLU | GLY | ASN | LYS | LEU | ||||
| 11 | ILE | GLY | LYS | PHE | LYS | ARG | THR | ASP | ASN | GLY | ||||
| 12 | ASN | GLU | LEU | ASN | THR | VAL | ARG | GLU | ILE | ILE | ||||
| 13 | GLY | ASP | GLU | LEU | VAL | GLN | THR | TYR | VAL | TYR | ||||
| 14 | GLU | GLY | VAL | GLU | ALA | LYS | ARG | ILE | PHE | LYS | ||||
| 15 | LYS | ASP |
Entity 2, OLEIC ACID - C18 H34 O2 - 282.461 Da.
| 1 | OLA |
Samples:
sample_1: hIFABP, [U-100% 13C; U-100% 15N], 1 mM; OLEIC ACID 2.5 mM; sodium chloride 50 mM; MES 20 mM; methanol 0.5%; H2O 90%; D20 10%
sample_2: OLEIC ACID, [U-100% 13C], 0.5 mM; sodium chloride 50 mM; MES 20 mM; ethanol 0.5 mM; H2O 90%; D20 10%
sample_3: hIFABP, [U-100% 15N], 0.8 mM; OLEIC ACID, [U-100% 13C], 2 mM; sodium chloride 50 mM; MES 20 mM; methanol 0.5%; H2O 90%; D20 10%
sample_conditions_1: pH: 5.5; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_3 | isotropic | sample_conditions_1 |
| 13C HMQC TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HcccoNH | sample_1 | isotropic | sample_conditions_1 |
| 3D hCC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, data analysis, processing
CARA, Keller and Wuthrich - chemical shift assignment, chemical shift calculation, data analysis
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Related Database Links:
| BMRB | 19727 |
| PDB | |
| GB | AAA52417 AAH69466 AAH69617 AAH69625 AAH69637 |
| REF | NP_000125 XP_001149448 XP_002815138 XP_003830103 XP_004040374 |
| SP | P12104 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts